Accuracy

Mn(III)O6(-) (KAMMND)   3271 Mn(III)O6(-) (KAMMND)

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    #  Species Formula
  3261 Mn(H2O)6, 2+ion (Geo)H12O6Mn
  3262 Manganese hexacarbonyl, cationC6O6Mn
  3263 Manganese hexacarbonyl, cation (Geo)C6O6Mn
  3264 Mn(CO)5COCH3C7H3O6Mn
  3265 Mn(CO)5(C6H5CO)C12H5O6Mn
  3266 Mn(acac)3C15H21O6Mn
  3267 Mn(II)O4N2 (XOYHAU) (Geo)C12H12N2O6Mn
  3268 Mn(III)EDTA(-) (EDTMNK01) (Geo)C10H12N2O8Mn
  3269 Mn(III)EDTA(-) (EDTMNK01)C10H12N2O8Mn
  3270 Mn(III)O6(-) (KAMMND) (Geo)C6H8O10Mn
  3271 Mn(III)O6(-) (KAMMND) C6H8O10Mn
  3272 Manganese(I) fluorideFMn
  3273 Manganese(I) fluoride (Geo)FMn
  3274 Manganese(IV) oxide difluoride (Geo)OF2Mn
  3275 Mn(CO)5C (CDFVMN) (Geo)HC7O5F2Mn
  3276 Mn(CO)5C (CDFVMN)HC7O5F2Mn
  3277 Mn(CO)5CF3C6O5F3Mn
  3278 Mn(CO)5COCF3C7O6F3Mn
  3279 Mn(CO)4O (FACMNA) (Geo)C7O7F3Mn
  3280 Mn(CO)4O (FACMNA)C7O7F3Mn
  3281 Mn(CO)4Si2 (KIRYUF) (Geo)C9H15O5Si2Mn


ΔHf: -543.1 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 CHARGE=-1 UHF QUINTET PM7
Mn(III)O6(-) (KAMMND)
 H=-543.1 HR=PW91D
 Mn     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.83704935 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.85739734 +1   96.2022881 +1    0.0000000 +0     1     2     0
  O     2.25611164 +1  107.0133170 +1  -75.8735228 +1     2     1     3
  O     2.21715331 +1  124.2420445 +1  -47.2902712 +1     3     1     2
  O     4.35919090 +1  138.0927572 +1   36.5410350 +1     1     2     3
  C     1.20559061 +1   29.6441238 +1   84.4906668 +1     4     2     1
  C     1.21457405 +1   31.2583175 +1   71.3534883 +1     5     3     1
  C     1.51406169 +1  123.0111599 +1  171.9385078 +1     8     5     3
  O     1.85067978 +1   51.0600797 +1  106.0199400 +1     1     6     5
  O     1.84111556 +1   87.9768757 +1  118.0491452 +1     1     2     7
  O     4.36255029 +1  111.6167537 +1  157.9435905 +1     1     2    11
  C     1.33978470 +1  104.9543720 +1  126.6072910 +1    10     1     3
  C     1.34636075 +1  107.4614776 +1  134.8790414 +1    11     1     2
  O     1.21283752 +1  122.9159050 +1 -106.5329843 +1    13    10     1
  C     1.52634839 +1  112.8190027 +1   76.1403997 +1    14    11     1
  O     1.20531209 +1  123.2784110 +1  173.0813463 +1    14    11    16
  H     0.96585380 +1   56.7450268 +1   21.7488797 +1     6     1    11
  H     0.95748870 +1   48.6345458 +1  156.6020832 +1     6     1    18
  H     0.95869374 +1   38.1468160 +1 -172.5657393 +1    12     1     2
  H     0.96633363 +1   64.1710079 +1   18.0498914 +1    12     1     2
  H     1.10745592 +1  110.3971742 +1  -91.3592248 +1     9     8     5
  H     1.10698878 +1  111.2944792 +1  118.1602729 +1     9     8    22
  H     1.10569204 +1  110.4086770 +1   76.2796310 +1    16    14    11
  H     1.10601720 +1  111.2719996 +1  118.5063234 +1    16    14    24